ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C16H24IN3O2S — CID 111157975

IUPACethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCc2ccc(I)s2)CC1
InChIInChI=1S/C16H24IN3O2S/c1-3-22-15(21)12-7-10-20(11-8-12)16(18-2)19-9-6-13-4-5-14(17)23-13/h4-5,12H,3,6-11H2,1-2H3,(H,18,19)
InChIKeySMEZXKXWLXZNMP-UHFFFAOYSA-N
MW449.36 g/mol
LogP2.75
Rot. Bonds5

About ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157975) has the molecular formula C16H24IN3O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157975
Molecular FormulaC16H24IN3O2S
Molecular Weight449.36 g/mol
Exact Mass449.06
IUPAC Nameethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCc2ccc(I)s2)CC1
InChIInChI=1S/C16H24IN3O2S/c1-3-22-15(21)12-7-10-20(11-8-12)16(18-2)19-9-6-13-4-5-14(17)23-13/h4-5,12H,3,6-11H2,1-2H3,(H,18,19)
InChIKeySMEZXKXWLXZNMP-UHFFFAOYSA-N
XLogP2.75
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154985
4-ethoxy-N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959310
N-[2-(5-iodothiophen-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211649
ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111155622
ethyl 1-[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156073
ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156971
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156854
ethyl 1-[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157375
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157136

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111157975) is ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCc2ccc(I)s2)CC1.
What is the InChIKey of ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is SMEZXKXWLXZNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24IN3O2S/c1-3-22-15(21)12-7-10-20(11-8-12)16(18-2)19-9-6-13-4-5-14(17)23-13/h4-5,12H,3,6-11H2,1-2H3,(H,18,19).
What are the key properties of ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 449.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).